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Physics Condensed Matter Materials Science

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Monday 27 April

Materials Science · Cross-listed from cond-mat.dis-nn

Electrical conductivity of crack-template-based transparent conducting films: mean-field approximation, effective-medium theory, and simulation

Yuri Yu. Tarasevich, Andrei V. Esrkepov and Irina V. Vodolazskaya

In this work, crack-template-based transparent conducting films were modeled as networks corresponding to the edges of a two-dimensional Poisson–Voronoi diagram. Two types of networks were considered: the original one, in which the conductance of each edge was inversely proportional to its length, and the effective one, in which all edges had the same conductance obtained from the effective-medium theory. The mean-field approximation was used for analytical evaluation of the electrical conductivity. Direct numerical calculations for the Poisson–Voronoi diagram showed that the mean-field approximation overestimated the effective conductivity of the original network by approximately 13%, and of the effective network by 79%. In addition, a honeycomb network with an edge conductance distribution corresponding to the Poisson–Voronoi diagram was studied: for it, the predictions of the effective-medium theory turned out to be more accurate than for the Poisson–Voronoi diagram, which was explained by the greater structural homogeneity of the periodic honeycomb lattice. The results indicate that, when modeling crack-template-based transparent conducting films, the application of the mean-field approximation may lead to significant errors if the resistance of individual conductors is not simply proportional to their length. This possibility is discussed as a motivation for future studies of hierarchical cracks with variable width, which are not directly investigated here.
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Materials Science

Phase transformation kinetics in MoS2 governed by S-S repulsive interactions and defect-interface compatibility

Pai Li, Ziao Tian, ZengFeng Di et al. (+1 more)

The metastable T' phase in monolayer MoS2 exhibits remarkable persistence despite a strong thermodynamic driving force toward the stable H phase. Using machine learning-accelerated molecular dynamics and first-principles calculations, we reveal that this kinetic arrest originates from repulsive S-S interactions, which impose high energy barriers during both nucleation and grain boundary propagation. While sulfur vacancies can alleviate these barriers in certain interfaces, they fail to accelerate transformation at the most stable interface, ZZ-Mo|-, due to their thermodynamic instability there. Instead, vacancies migrate into the T' phase, leaving the advancing front defect-free. Direct simulations of nanostructures confirm that H-phase nucleation initiates at corners or edges, and all observed growth fronts adopt the ZZ-Mo|- configuration, consistent with its low interfacial energy but slow kinetics. Our work establishes that phase transformation in 2D materials is governed not by global defect concentration, but by the local compatibility between defects and moving interfaces, offering a new paradigm for controlling structural transitions through interface-specific design.
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All authors Pai Li, Ziao Tian, ZengFeng Di, Feng Ding

Materials Science · Cross-listed from physics.app-ph

Evidence of Micron-Scale Ion Damage in (010), (110), and (011) ${\beta}-Ga_2O_3$ Epitaxial Layers

Carl Peterson, Chinmoy Nath Saha, Yizheng Liu et al. (+2 more)

We report on the experimental observation of up to 11.5 ${\mu}m$ deep charge depletion in (010), (110), and (011) ${\beta}-Ga_2O_3$ epitaxial layers due to ion damage from sputtering and inductively coupled plasma (ICP) etching processes whereas charge depletion in (001) ${\beta}-Ga_2O_3$ epitaxial layers was minimal. The orientation-dependent reduction in CV-measured charge density was first observed in $NiO_x$ reactively sputtered heterojunction p-n diodes (HJDs). When compared to reference low-damage Schottky barrier diodes (SBDs), the sputtered HJDs showed a $9.4{\times}$ increase in the specific on resistance $(R_{on,sp})$ and 85% reduction in net donor concentration $(N_D - N_A)$ at zero bias for sputter-damaged HJDs on (010) epitaxial layers whereas HJDs on (001) remained unchanged. Similarly, sputtered SiO2 caused a reduction of $N_D - N_A$ 11.5 ${\mu}m$ deep into the (010) material. Next, SBDs were fabricated on ${\beta}-Ga_2O_3$ surfaces previously etched via a BCl3 based ICP process and compared to SBDs on un-etched surfaces. The (010) SBDs on etched surfaces exhibited a $7.7{\times}$ increase in $R_{on,sp}$ and a 91% reduction in $N_D - N_A$ at zero bias where the (001) etched diodes exhibited little change. Additionally, (110) and (011) diodes fabricated on ICP damaged surfaces also saw a ~82% reduction in $N_D - N_A$ at zero bias, indicating (110) and (011) are also susceptible to ion damage. Damage in the (010), (110), and (011) diodes is potentially caused by energetic ions that travel into the open channels present along the [010] direction and create compensating point defects which could potentially diffuse further.
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All authors Carl Peterson, Chinmoy Nath Saha, Yizheng Liu, James S. Speck, Sriram Krishnamoorthy

Materials Science

Electron-phonon coupling across the TMD/hBN van der Waals interface

G. Gatti, C. Berthod, J. Issing et al. (+18 more)

Many-body interactions can couple electronic states in one layer with collective excitations in the adjacent layer, providing a route to tailor properties of heterostructures. However, detecting and quantifying interlayer many-body interactions proved a major challenge. Here, we demonstrate that quasiparticles in monolayer transition metal dichalcogenides (TMDs) are dressed by a remote cloud of phonons in the adjacent hexagonal boron nitride slab. Using angle resolved photoemission, we identify replica bands in the TMDs which are a clear fingerprint of long-range electron-phonon interaction. We develop a modified Fröhlich model that shows semi-quantitative agreement with the experimental spectral functions. Our analysis shows that remote electron-phonon coupling is a generic property of interfaces with hBN. This has implications for electron mobilities in 2D materials, for superconductivity and possibly for moiré correlated phases.
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All authors G. Gatti, C. Berthod, J. Issing, M. Straub, S. Mandloi, Y. Alexanian, J. Avila, P. Dudin, T. K. Kim, M. D. Watson, C. Cacho, K. Watanabe, T. Taniguchi, W. Wang, N. Clark, R. Gorbachev, N. Ubrig, I. Gutierrez-Lezama, A. F. Morpurgo, A. Tamai, F. Baumberger

Materials Science · Cross-listed from cond-mat.mes-hall

Geometry selective colossal negative dielectric permittivity in CaFe2O4 nanostructures

Sourav Sarkar and Kalyan Mandal

Negative permittivity metamaterial is a scientifically rich avenue due to its tremendous application in several arena of materials research including novel superlens, band-gap materials, invisibility cloaks, antenna and filter design. Traditionally, epsilon negative (ENG) behaviour is achieved in multi-phase composites with the addition of conducting metal fillers. However, this study reports colossal ENG feature in a single phase Calcium Ferrite for a particular nano hollow spherical (NHS) morphology, without the use of any filler. On the contrary, the same material synthesized in a different morphology, namely, nano solid sphere (NSS) shows conventional dielectric behaviour. Occurrence of ENG is successfully interpreted with the phase inversion of dominant polarization within the hollow cavity of NHS. This report marks a significant step in realizing colossal ENG in a single phase material just by restructuring the nanoscale morphology.
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Materials Science

Characterizing Fill Factor Limitations in Perovskite-Silicon Tandem Solar Cells

Yueming Wang, Nan Sun, Chris Dreessen et al. (+4 more)

Perovskite-silicon tandem technology has exceeded the single junction theoretical efficiency limit. However, there is still distance to the thermodynamic limit mainly caused by the fill factor. This work presents a methodology to illustrate the mechanisms of FF loss in perovskite-Si monolithic tandem solar cells. Apart from the series resistance related loss characterized by electroluminescence, another loss factor is from the photoshunt, a phenomenon in which the parallel resistance apparently reduces under illumination in perovskite solar cells due to the moderate charge transport layer mobility. In addoition, the two-diode property of the Si cell can also influence the FF of tandem devices. The photoshunt can be hidden when the bottom cell is over illuminated, which explains highly efficient tandem solar cells are usually bottom cell limited. This work outlines strategies that overcoming the photoshunt issue can move the perovskite top cell closer to low FF losses in tandem solar cells.
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All authors Yueming Wang, Nan Sun, Chris Dreessen, Gaosheng Huang, Alexander Eberst, Kaining Ding, Thomas Kirchartz

Materials Science

Understanding Damping Mechanisms via Spin Diffusion Length in Low-damping Li$_{0.5}$Al$_{1.0}$Fe$_{1.5}$O$_4$ Spinel Ferrite Thin Films

Katya Mikhailova, Lerato Takana, Guanxiong Qu et al. (+5 more)

The mechanisms underlying magnon damping are of fundamental and technological interest in low-damping materials. We find low-damping ferrimagnetic insulator Li$_{0.5}$Al$_{1.0}$Fe$_{1.5}$O$_4$ (LAFO) thin films to be a promising model system for probing these mechanisms because of its distinct temperature dependent spin diffusion length (SDL) trends for electrically and thermally generated magnons. With increasing temperature, the electrical SDL shows minimal change, while the thermal SDL decreases. We attribute these trends to distinct magnon populations and scattering mechanisms: thermally generated high $k$ magnons are limited by magnon-phonon scattering, whereas electrically generated low $k$ magnons are limited by relaxational scattering from magnetic impurities.
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All authors Katya Mikhailova, Lerato Takana, Guanxiong Qu, Juan A. Hofer, Hervé M. Carruzzo, Ivan K. Schuller, Clare C. Yu, Yuri Suzuki

Materials Science · Cross-listed from quant-ph

Electrically detected magnetic resonance of $^{75}$As magnetic clock transitions in silicon

Ravi Acharya, Shao Qi Lim, Brett C. Johnson et al. (+9 more)

Magnetic clock transitions (CTs), defined by vanishing first-order sensitivity of the transition frequency to magnetic field fluctuations, provide a powerful route to suppress decoherence in donor spin systems. Here, we present the observation of magnetic field CTs from an ensemble of near-surface $^{75}$As ($I = 3/2$) spins in silicon using low-field ($< 10$~mT) continuous-wave electrically detected magnetic resonance (EDMR). As the CT condition is approached, pronounced linewidth broadening is observed, consistent with a donor Hamiltonian informed linewidth model. These results establish low-field EDMR as a sensitive probe of CTs in near-surface donor systems relevant to silicon-based quantum devices.
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All authors Ravi Acharya, Shao Qi Lim, Brett C. Johnson, Nicholas Gillespie, Christopher T.-K. Lew, Alexander M. Jakob, Daniel L. Creedon, Gus O. Bonin, Dane R. McCamey, Richard J. Curry, Jeffrey C. McCallum, David N. Jamieson

Materials Science

Interfacial breathing as a dynamic failure law in all-solid-state batteries: amplitude, phase lag and dual-timescale memory as design principles

Changdeuck Bae

All-solid-state batteries fail not only by bulk transport limits, but by a reactive interface that evolves during cycling. We show that degradation is governed by two coupled processes: interfacial breathing, the cycle-scale oscillation of lithium contact, and reactive memory, the slow accumulation of electrolyte decomposition. Four descriptors capture breathing, together with a memory metric based on decomposed interphase thickness. A reduced electrochemical benchmark shows that ionic conductivity has little effect on mean discharge voltage, whereas cathode electrolyte interphase resistance causes major voltage and energy losses. A phase-field model of a sulfide-based cell shows that higher stack pressure strongly suppresses breathing-related fluctuations, but leaves reactive memory nearly unchanged. Thus, pressure controls breathing, not memory. The resulting regime map identifies void-growth-dominant, healing-dominant, and interphase-memory-dominant regions. The theory also predicts energy-density rank inversion with C rate, where an initially superior architecture loses advantage at higher rate as breathing intensifies and interphase memory locks in. The design target is therefore not merely higher conductivity or lower resistance, but simultaneous suppression of breathing and independent control of reactive memory through interphase chemistry.
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Materials Science

Spin excitation of the Heisenberg antiferromagnet with frustration: from the bounce-lattice antiferromagnet through the maple-leaf-lattice antiferromagnet to the exact-dimer system

Hiroki Nakano and Toru Sakai

The spin-S Heisenberg antiferromagnet on the two-dimensional lattice is investigated for S=1/2 and S=1. We consider interaction at isolated dimers ($J_{\rm d}$) and interaction bonds that form the bounce lattice ($J_{\rm b}$). For $J_{\rm d}=J_{\rm b}$, the system is reduced to the maple-leaf-lattice antiferromagnet. We primarily conduct highly parallelized numerical diagonalization to examine the spin excitation gap above the ground state for various $J_{\rm b}/J_{\rm d}$ cases. For S=1/2, we report calculations for a 42-site cluster that has not been previously treated. The S=1 case is examined for the first time for clusters up to 24 sites. Regardless of whether S=1/2 or 1, we find that the system has a gapped nature for small $J_{\rm d}/J_{\rm b}$ and becomes gapless at $J_{\rm d}/J_{\rm b}\sim 1.4$. For S=1, we also find that another gapped region appears between the gapless case at $J_{\rm d}/J_{\rm b}\sim 1.4$ and the boundary of the exact-dimer phase.
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Materials Science

Room-temperature shape-memory effect in Sr(Ni$_{1-x}$Cu$_x$)$_2$P$_2$

Juan Schmidt, Alexander J. Horvarth, Seok-Woo Lee et al. (+2 more)

The compound SrNi$_2$P$_2$ can exhibit multiple crystal structures with no P-P pairs bonded (uncollapsed tetragonal, or ucT, state), with one-third of the P-P pairs bonded (one-third collapsed orthorhombic, or tcO, state), or with all P-P pairs bonded (collapsed tetragonal, or cT, state) across the Sr layers. The system can be tuned into its different states by changing temperature, mechanical stress, or chemical composition. Changes in bonding may manifest in changes of macroscopic properties of the material, such as its shape, electrical conductivity, or magnetism. In this work, we show that SrNi$_2$P$_2$ can be tuned among the three states by changing Cu substitution and temperature. We present temperature-dependent resistance and single-crystal x-ray diffraction results in Sr(Ni$_{1-x}$Cu$_x$)$_2$P$_2$ single-crystals that show that Cu substitution favors the P-P bonding, stabilizing the cT state at ambient pressure. We construct a $T-x$ phase diagram that shows how all of these transition temperatures increase with increasing Cu fraction, $x$. The transition between the tcO state and the cT state exhibits a very large thermal hysteresis, which can be tuned to temperatures close to room temperature. In particular, the properties of Sr(Ni$_{0.963}$Cu$_{0.037}$)$_2$P$_2$ may make it suitable for applications as a shape memory material at room temperature.
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All authors Juan Schmidt, Alexander J. Horvarth, Seok-Woo Lee, Sergey L. Bud'ko, Paul C. Canfield

Materials Science

Three-dimensional topological ferroelectrics

Haohao Sheng, Sheng Zhang, Zhong Fang et al. (+2 more)

Three-dimensional (3D) topological ferroelectric (FE) insulators, in which topological and FE orders naturally coexist, enable field-controlled spintronic devices. In this work, we predict a new structure of bismuth monohalides Bi4Br4 and Bi4I4, denoted $\gamma$ phase, and demonstrate that it is an ideal 3D topological FE insulator. Systematic first-principles calculations confirm the stability and synthesizability of $\gamma$-Bi4X4 (X=Br, I). Although the noncentrosymmetric $\gamma$ phase crystallizes in the space group $Cmc2_1$ with no symmetry-based classifications/indicators, the nontrivial topology can be characterized by the spin Chern number (SCN). Spin-resolved Wilson loops show the $s_z$ SCN $C_{s_z}=2$, indicating the spin-resolved topology of a 3D quantum spin Hall insulator state. The $z$-direction polarization can be switched by interlayer sliding, requiring only crossing a small energy barrier. Finally, we design an electrically controlled spin-filter device on bilayer films that can generate a switchable spin-polarized current. Combining a single-phase crystal, a sizable band gap, and robust band topology against FE switching, these bismuth monohalides serve as a prototype of intrinsic 3D topological FE insulators, providing an ideal platform for realizing new nonvolatile functionalities in spintronic devices.
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All authors Haohao Sheng, Sheng Zhang, Zhong Fang, Hongming Weng, Zhijun Wang

Materials Science

Nearly Isotropic Magnon Transport in Epitaxial Lithium Aluminum Ferrite Thin Films

Yiming Li, Katya Mikhailova, Lerato Takana et al. (+9 more)

Low-loss magnetic insulating thin films are promising for information transport via magnons, where isotropic in-plane magnon propagation is desirable. We report nonlocal measurements of electrically and thermally generated magnons in epitaxial (001) lithium aluminum ferrite Li$_{0.5}$Al$_{0.7}$Fe$_{1.8}$O$_4$ thin films with pronounced fourfold in-plane magnetic anisotropy. By measuring the inverse spin Hall signal as a function of the magnon diffusion distance, we deduce magnon diffusion lengths that are nearly identical along the [100] and [110] directions at 250~K. This isotropy is consistent with a nearly isotropic exchange stiffness. These results highlight spinel ferrites as viable platforms for isotropic magnon transport.
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All authors Yiming Li, Katya Mikhailova, Lerato Takana, Daisy O'Mahoney, Sauviz P. Alaei, Guanxiong Qu, Dominic Petruzzi, Samuel Crossley, Harold Y. Hwang, Ian R. Fisher, Clare C. Yu, Yuri Suzuki

Sunday 26 April

Materials Science · Cross-listed from physics.comp-ph

Crystal Fractional Graph Neural Network for Energy Prediction of High-Entropy Alloys

Takanori Kotama and Yang Huang

High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting the energy of high-entropy alloys by explicitly integrating both local atomic environments and global compositional information. The model consists of three components: a crystal graph neural network, which employs graph attention network layers to learn local interactions among 16 on-site atoms within the crystal lattice; fractional neural network, a fully connected network that embeds the global fraction of constituent elements; and feature fusion neural network, which fuses the outputs of the two submodels to predict the total crystal energy. We train the model on a dataset of 1,049 crystal structures and validate it on 198 quaternary structures, optimizing all hyperparameters via Optuna. Our results show that our model achieves an RMSE comparable to first-principles calculations and maintains high accuracy even for low-energy configurations. However, the model exhibits limitations in handling large crystal cells, which we aim to address in future work to extend its applicability to more complex systems.
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Materials Science

Optical Properties of Indium-Gallium-Oxide Microcrystalline Alloy Films: From the Visible to the Deep-UV

HM Borhanul Alam, Dipak Oli, You Qiang et al. (+4 more)

The tailored optical properties of $(In_xGa_{1-x})_2O_3$ microcrystalline films were studied as a function of composition x via transmission, Urbach energy analysis, and spatial photoluminescence (PL) mapping of the self-trapped hole (STH) emission, with the objective of addressing material characteristics specific to this alloy system. Up to x = 0.46, the optical gap exhibited a redshift of 1 eV from the deep to the near-UV range, while the STH PL was redshifted by 0.5 eV in the visible range. For higher composition, x = 0.63, the transmission spectra indicated the co-existence of two optical gaps attributed to Ga-rich and to In-rich domains, implying that this sample is phase-separated. However, the saturation behavior of the optical gap and that of the STH PL showed that incipient phase separation occurs at a lower composition: x ~ 0.3. This is consistent with the compositional trend found for Urbach energy, implying that phase segregation in the alloys is a major defect even at its incipient stages. Additionally, Urbach analysis of $(In_xGa_{1-x})_2O_3$ was compared to that of $Mg_xZn_{1-x}O$. Both systems were found to have similar compositional dependence: at lower range, Urbach energies exhibited a negligible increase, while at the higher range a significant dependence on the composition was found. The main difference between the two alloy systems is in their Urbach energy: those for $(In_xGa_{1-x})_2O_3$ were significantly larger than those of $Mg_xZn_{1-x}O$. This stems from the strong hole coupling to phonons of $(In_xGa_{1-x})_2O_3$, which provides a dynamic transition additionally to that of defect-type.
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All authors HM Borhanul Alam, Dipak Oli, You Qiang, Bisheswor Acharya, Jesse Huso, Matthew D. McCluskey, Leah Bergman

Materials Science

Accelerating Quantum Materials Characterization: Hybrid Active Learning for Autonomous Spin Wave Spectroscopy

William Ratcliff II

Autonomous neutron spectroscopy must solve three distinct tasks: detection (where is the signal?), inference (which Hamiltonian governs it?), and refinement (what are the parameters?). No single controller solves all three equally well. We present TAS-AI, a hybrid agnostic-to-physics-informed framework for autonomous triple-axis spin-wave spectroscopy that separates these tasks explicitly. In blind reconstruction benchmarks, model-agnostic methods such as random sampling, coarse grids, and Gaussian-process mappers reach a global error threshold more reliably and with fewer measurements than physics-informed planning, supporting the claim that discovery and inference are distinct tasks requiring distinct controllers. Once signal structure is localized, the physics-informed stage performs in-loop Hamiltonian discrimination and parameter refinement: in a controlled square-lattice test between nearest-neighbor-only and J1-J2 Hamiltonians, TAS-AI reaches a decisive AIC-derived evidence ratio (>100) in fewer than 10 measurements, while motion-aware scheduling cuts wall-clock time by 32% at a fixed measurement budget. We also identify a failure mode of posterior-weighted design, algorithmic myopia, in which the planner over-refines the current leading model while under-sampling low-intensity falsification probes. A constrained falsification channel sharply reduces time spent committed to the wrong model and accelerates correct model selection without modifying the Bayesian inference engine. In controlled two-model ablations, both a deterministic top-two max-disagreement rule and an LLM-based audit committee achieve this gain under identical constraints. We demonstrate the full workflow in silico using a high-fidelity digital twin and provide an open-source Python implementation.
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Materials Science

Attention Is Not All You Need for Diffraction

Elizabeth J. Baggett, Edward G. Friedman, Abhishek Shetty et al. (+5 more)

Determining crystal symmetry from powder X-ray diffraction is a central problem in materials characterization, yet multiple space groups can produce indistinguishable patterns, making automated classification difficult. We show that attention-based architectures, while superior to convolutional networks for this task, are insufficient on their own: reliable symmetry extraction requires encoding crystallographic knowledge into both the network architecture and the training curriculum. We introduce a physics-informed transformer that classifies powder patterns into 99 extinction groups, the most specific symmetry classification accessible from diffraction data alone, using an explicit sin^2(theta) coordinate channel, physics-aware positional encoding, and a structured multi-task decoder that separates geometric rule learning from holistic pattern recognition. A three-stage curriculum of balanced synthetic pretraining, realistic fine-tuning with explicit preferred-orientation modeling, and Bayesian prior injection proves essential for bridging the synthetic-to-real domain gap, while post-hoc temperature scaling rather than additional training is the key remaining ingredient for robust real-data transfer. By mapping predictions onto the directed acyclic graph of maximal translationengleiche subgroups, we show that the calibrated model's errors are not random but physically structured: they remain local on the subgroup hierarchy and flow predominantly toward lower-symmetry descendants, consistent with the physical erasure of systematic-absence cues by real-world noise. These results establish that physics-informed target design, curriculum, and calibrated inference matter as much as model capacity for scientific machine learning on diffraction data.
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All authors Elizabeth J. Baggett, Edward G. Friedman, Abhishek Shetty, Derrick Chan-Sew, Vanellsa Acha, Harshita Dwarcherla, Paul Kienzle, William Ratcliff

Materials Science · Cross-listed from cs.LG

Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery

Mingze Li, Yu Rong, Songyou Li et al. (+16 more)

Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While current AI systems readily propose millions of candidates, navigating the decision regarding a viable experimental target requires resolving multi-dimensional judgments across atomic-scale numerical computation and high-level semantic reasoning. Here we present ElementsClaw, an agentic framework for materials discovery that orchestrates a suite of Large Atomic Model (LAM) tools finetuned from our proposed 1-billion-parameter model Elements for numerical computation, while leveraging Large Language Models (LLMs) for semantic reasoning. Applied to superconductors, ElementsClaw rediscovers 66 experimentally verified superconductors that are absent from the standard SuperCon3D database. Scaling to 2.4 million equilibrium crystals, ElementsClaw identifies 68,000 high-confidence candidates in just 28 GPU hours (https://developer.damo-academy.com/material), expanding known superconducting space by orders of magnitude compared to datasets curated over decades. Guided by the agent's reasoning, we experimentally synthesize and verify four novel superconductors: the motif-guided Zr$_3$ScRe$_8$ ($T_c$ = 6.5 K), the de novo generated HfZrRe$_4$ ($T_c$ = 5.9 K), the structurally reinterpreted Zr$_4$VRe$_7$ ($T_c$ = 3.5 K), and the database-latent Hf$_{21}$Re$_{25}$ ($T_c$ = 2.5 K). Together, our results establish a knowledge integrated, autonomously orchestrated, and experimentally grounded paradigm for materials discovery.
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All authors Mingze Li, Yu Rong, Songyou Li, Lihong Wang, Jiacheng Cen, Liming Wu, Anyi Li, Zongzhao Li, Qiuliang Liu, Rui Jiao, Tian Bian, Pengju Wang, Hao Sun, Jianfeng Zhang, Ji-Rong Wen, Deli Zhao, Shifeng Jin, Tingyang Xu, Wenbing Huang

Materials Science

Modeling the Zero-Phonon Line of Strained SnV Centers in Diamond; Including Reflections on Computational Cost and Accuracy

Danny E. P. Vanpoucke

Among the group-IV vacancy color centers in diamond, the SnV holds promise for photonics based quantum applications. In this work, the Tin-Vacancy (SnV) zero-phonon line (ZPL) and its pressure coefficient are calculated using first principles approaches. The predicted absolute ZPL position is shown to be strongly influenced by the method and supercell size used. The results are therefore extrapolated to the dilute limit allowing for direct comparison with experiments. The importance of identifying the color-center related Kohn–Sham states is highlighted, as well as the shifting of these states due to electron excitations as well as supercell size and k-point position. In contrast to the absolute ZPL positions, the relative position of the SnV$^0$ ZPL is consistently redshifted about $43$ nm compared to the SnV$^-$ ZPL. In addition, the pressure coefficient is shown to be very robust over different methods, always resulting in a value of about $1.4$ nm/GPa, for both SnV$^0$ and SnV$^-$. Finally, the computational accuracy and cost are put into perspective.
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Materials Science · Cross-listed from cond-mat.soft

Constitutive relations for colloidal gel

Saikat Roy and Yezaz Ahmed Gadi Man

The theoretical treatment of depletion gels with central interactions often involves expanding the free energy around a stress-free reference state to derive a constitutive relation between global stress and strain. The premise upon which the previous continuum theories are based, i.e., the stress-free reference state and the affine deformation, both of which do not hold in the context of amorphous gel materials. Gels never reach a true global minimum in the potential energy landscape and contain local regions of significant compressive and tensile stress, interspersed with zero-stress regions. Hence, expansion of free energy around a stressed reference state will produce scalar terms in harmonic expansion, the effects of which are qualitatively different from the terms appearing in the expansion around an unstressed reference state. In this study, we demonstrate the limitations of traditional continuum theories and propose simple constitutive relations that better capture the mechanical response of gel materials. The robustness of the proposed relations is established through large-scale numerical simulations of depletion and frictional gels across a vast parameter space.
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Materials Science · Cross-listed from cond-mat.str-el

Coherent spin waves in a maximal entropy phase

Arnau Romaguera, Eugenio Paris, Elizabeth Skoropata et al. (+24 more)

In solids, disorder is conventionally regarded as detrimental to coherence. It typically localizes and dampens collective excitations, as exemplified by Anderson localization or the broadening of magnetic modes in systems lacking long-range order. While high-entropy materials are specifically designed to harness disorder and stabilize homogeneous mixed-phase structures that can display unique properties, this same disorder is nonetheless expected to preclude the formation of coherent magnetic excitations. To test the limits of this picture, we selected the antiferromagnetic system YBaCuFeO5, as it features two distinct transition metal atoms with significantly different magnetic moments, rendering its spin dynamics exceptionally sensitive to local atomic ordering. Combining resonant inelastic x-ray scattering and linear spin wave theory, we reveal a surprising paradox: YBaCuFeO5 exhibits an unexpected, entropy-driven mixed phase, in which disorder, rather than reducing the lifetime of the collective excitations, favors coherence. In this mixed phase, the spin waves remain dispersive, markedly distinct from those expected for an ordered ground state, and exhibit well-defined acoustic and optical branches separated by a large optical gap. These results demonstrate that in entropy-stabilized magnets, disorder can favor coherent collective modes previously thought to be exclusive to low-entropy systems.
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All authors Arnau Romaguera, Eugenio Paris, Elizabeth Skoropata, Stefano Agrestini, Mirian Garcia-Fernandez, Marisa Medarde, Noah Schnitzer, Lopa Bhatt, Berit H. Goodge, Yun Yen, Matthias Krack, Michael Schüler, Romain Sibille, Tom Fennell, Daniel G. Mazzone, Jakob Lass, Ellen Fogh, Anirudha Ghosh, Marco Caputo, Carlos William Galdino, Zhijia Zhang, Thorsten Schmitt, Milan Radovic, Luc Patthey, Hiroki Ueda, Monica Ciomaga Hatnean, Elia Razzoli

Materials Science

Magnetic interactions and spin orders in Cr$_8$ and V$_8$ ring-shaped molecular magnets from non-collinear ab initio calculations

Maria Barbara Maccioni, Elia Stocco, Luca Binci et al. (+2 more)

We investigate the magnetic interactions in the octanuclear molecular rings Cr$_8$ and V$_8$ using density functional theory within a non-collinear framework. By probing magnetic configurations with fully unconstrained three-dimensional spin orientations, we systematically explore the rotational degrees of freedom of neighboring spins and go beyond the conventional low-energy Heisenberg description. This approach distinguishes in-plane from out-of-plane exchange interactions, quantifies biquadratic spin couplings, and reveals significant antisymmetric exchange of the Dzyaloshinskii-Moriya type. The comparison with linear chains of equal composition reveals a clear dependence of the Dzyaloshinskii-Moriya interactions on the curvature of the annular structure. Exact diagonalization of the spin Hamiltonian constructed from the computed effective couplings demonstrates the role of these unconventional interactions and identifies an exotic ground state in V$_8$, driven by the competition between nearest- and next-nearest-neighbor exchange couplings of opposite sign. The closest quantitative agreement with experiment, particularly for Cr$_8$, is achieved using extended Hubbard functionals that explicitly incorporate intersite hybridization couplings.
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All authors Maria Barbara Maccioni, Elia Stocco, Luca Binci, Andrea Floris, Matteo Cococcioni

Materials Science

Amorphous High Density Plutonium

J. K. Katz, A. Rollett and R. J. Hemley

Metastable aluminum-alloyed $\delta$-plutonium shrinks rapidly and pure $\alpha$-plutonium swells rapidly at 4 K. At ambient temperature alloyed $\delta$-plutonium swells about $10^{-3}$ as fast as it shrinks at 4 K, but its bulk density decreases more slowly than would be inferred from the increase in its lattice parameter determined by X-ray diffraction. These results might be explained as the result of ingrowth of the opposite phases, but they have not been found in X-ray diffraction. The cryogenic results may be explained by ingrowth of an amorphous phase with density intermediate between those of $\alpha$ and $\delta$. This phase, when formed from alloyed $\delta$-plutonium, rapidly but not instantaneously anneals to $\delta$-plutonium at temperatures $\gtrapprox 100\,$K; when formed from pure $\alpha$-plutonium it anneals to $\alpha$ at similar temperatures. The room temperature discrepancy between growth of lattice parameter and length of $\delta$-plutonium is also explained by ingrowth of a denser amorphous phase that is continuously formed and annealed out.
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Saturday 25 April

Materials Science

Multi-photon schemes for mid-infrared detection : Comparative study of bulk GaAs and Ge$_{1-x}$Sn$_x$

Alistair H. Duff and J. E. Sipe

We calculate the theoretical non-degenerate two photon absorption and three color injected current response tensors for bulk GaAs and Ge$_{1-x}$Sn$_x$ for a range of alloy compositions. In particular, by including a ”pump” beam we compare two ”schemes” that are sensitive to mid-infrared photons. In ”scheme I” we consider GaAs and a pump photon with energy greater than half the band gap, and in ”scheme II” we consider Ge$_{1-x}$Sn$_x$ with a pump photon with energy less than half the band gap. We find that for certain pump and alloy concentrations Ge$_{1-x}$Sn$_x$ has a substantially larger nonlinear response and three-color injected current than GaAs in the mid-infrared frequency window where both materials can absorb photons via non-degenerate two-photon absorption.
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Materials Science

A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials

Ryan A. Baker, William Z. Van Benschoten and James J. Shepherd

Structure factor twist averaging (sfTA) is a newer method that has been shown to reproduce twist-averaged (TA) CCSD energies for bulk systems at a low computational cost. In this work, we extend this method for the treatment of low-dimensional materials in the form of two variants: paired sfTA and binding sfTA. These variants affect which twist angles are used in the sfTA protocol, as well as how the special twist angle is selected, namely by using the binding structure factor. These changes are meant to incorporate the binding interaction into the twist-angle selection algorithm within sfTA. Both variants are tested on a variety of bilayer systems, and the resulting binding correlation energies are compared to original sfTA results. We show that the variants are able to produce results approaching TA, with binding sfTA producing the most accurate energies. We also use contour plots of the test systems to show that these improvements are most likely caused by a cancellation of errors.
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Materials Science

Electronic Spectroscopy of Atomic Defects in Molybdenum Disulfide under Ambient Conditions

Joshua R. Evans, Diego A. Garibay, Aiden N. Kuhls et al. (+1 more)

Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic properties under realistic operational conditions is yet to be formed. Here, we present results of electronic spectroscopy experiments performed on individual defects in the prototypical TMD molybdenum disulfide (MoS2) under ambient conditions, by way of conductive atomic force microscopy (C-AFM). Data acquired in the form of consecutive, high-resolution current maps at various bias voltages allow the assessment of local conductivity and differential conductance as a function of bias voltage for individual defects, the effects of which range from single atomic sites to several nanometers in lateral size. Characteristic behavior in spectroscopy data allows the categorization of observed defects into distinct groups, and their chemical identification as n-type and p-type transition metal substitutions of molybdenum atoms, as well as oxygen substitutions of sulfur atoms.
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All authors Joshua R. Evans, Diego A. Garibay, Aiden N. Kuhls, Mehmet Z. Baykara

Materials Science · Cross-listed from cond-mat.supr-con

Record magnetoresistance, enhanced superconductivity, and fermiology in WTe2

Gianluca Delgado, Elliott Runburg, Chaowei Hu et al. (+12 more)

The diverse electronic properties of transition metal chalcogenides can be very sensitive to crystal imperfections. A new crystal growth technique, known as horizontal flux transport, offers a route to improved crystal quality. By refining this technique and applying it to the topological semimetal WTe2, we achieved crystals with an order of magnitude less disorder as determined by electrical transport and scanning tunneling microscopy measurements. At low temperatures these crystals exhibit the largest magnetoresistance reported in a metal. Exfoliated monolayers show quantum oscillations for the first time in the electrostatically doped metallic states, enabling determination of band degeneracies and the valley splitting induced by an electric field. Moreover, they exhibit a gated superconducting dome with a greatly enhanced critical temperature approaching 1.8 K. This advance opens up new avenues for employing WTe2 in topological electronics and gated superconducting devices, and promises comparable breakthroughs with other chalcogenides.
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All authors Gianluca Delgado, Elliott Runburg, Chaowei Hu, Yuzhou Zhao, Jonathan M. DeStefano, Keng Tou Chu, Florie Mesple, Ellis Thompson, Kenji Watanabe, Takashi Taniguchi, Jihui Yang, Matthew Yankowitz, Xiaodong Xu, Jiun-Haw Chu, David H. Cobden

Materials Science

From Data-Driven Models to Physical Insight: Vibrational Entropy Governed by Atomic Volume

Shivam Tripathi, Jatin Kawatra, Varun Malviya et al. (+1 more)

Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine data-driven modeling with physically motivated analysis to develop an efficient and interpretable framework for predicting vibrational entropy. Using a dataset derived from PhononDB, a feedforward neural network trained on Materials Project and composition based descriptors achieves high predictive accuracy, while SHAP analysis identifies atomic volume as the dominant factor governing vibrational entropy. Guided by this insight, simplified analytical models are constructed, revealing a logarithmic dependence of vibrational entropy on atomic volume consistent with lattice dynamical considerations. A logarithmic linear model is shown to provide an accurate and physically interpretable description across the full range of materials. To extend the analysis to finite temperatures, a temperature dependent formulation is introduced that incorporates T3 scaling at low temperatures and logarithmic dependence at higher temperatures, consistent with Debye and Einstein type behavior. This unified model captures both structural and thermal contributions to vibrational entropy with good accuracy. Overall, the proposed framework demonstrates that vibrational entropy can be predicted using simple, physically meaningful relationships, offering a computationally efficient alternative to full phonon calculations and enabling entropy informed materials screening.
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All authors Shivam Tripathi, Jatin Kawatra, Varun Malviya, Krishna Mehta

Materials Science

Weak Polar Optical Phonon Scattering Decouples Electron and Phonon Transport in Layered Thermoelectric Materials

Zhonghao Xia, Michele Reticcioli, Yateng Wang et al. (+3 more)

High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical conductivity ($\sigma$), Seebeck coefficient ($S$), and lattice thermal conductivity ($\kappa_{\mathrm{L}}$). Layered compounds can effectively suppress $\kappa_{\mathrm{L}}$ along the cross-plane direction owing to weak interlayer interactions; however, they often suffer from low carrier mobility ($\mu$) caused by limited band dispersion and strong polar optical phonon (POP) scattering. Here, we perform high-throughput density functional theory calculations to screen 236 layered semiconductors and identify candidates with low effective mass ($m^{*}$) and weak POP scattering. We identify 23 compounds with high cross-plane $\mu$, among which 14 exhibit large power factors ($S^{2}\sigma$). Notably, GaGe$_{2}$Te stands out with exceptionally high cross-plane $\sigma$ and power factor, enabled by a favorable combination of small $m^{*}$ and a small ionic dielectric constant. Simultaneously, GaGe$_{2}$Te exhibits an ultralow cross-plane $\kappa_{\mathrm{L}}$ of 0.57~W~m$^{-1}$~K$^{-1}$ at 300~K, originating from weak interlayer bonding and pronounced phonon anharmonicity. These results demonstrate an effective strategy to decouple electron and phonon transport in layered materials by mitigating POP scattering, thereby providing a promising pathway toward high-performance thermoelectric materials.
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All authors Zhonghao Xia, Michele Reticcioli, Yateng Wang, Yali Yang, Alessandro Stroppa, Jiangang He

Materials Science · Cross-listed from physics.optics

Role of ultrafast electron-optical-phonon interactions in high harmonic generation from graphene

Adam Herling and Ofer Neufeld

High harmonic generation (HHG) is a widely explored process in solids, where intense lasers drive attosecond-to-femtosecond electron dynamics within bands, causing high-energy emission. While electrons and photons are considered the main players in HHG, solids also host ubiquitous phonons that are typically assumed negligible in HHG due to their longer timescales. We theoretically study HHG in graphene with a formalism including optical phonons in the static limit, where the lattice is frozen on the electronic timescale and HHG is computed by sampling thermally-occupied phonons and ensemble-averaging. We show that in graphene: (i) Optical phonons strongly suppress HHG yields by coupling to interband currents and causing harmonic phase scrambling (destructive interference), explaining the lack of experimental HHG above ~3 eV. (ii) HHG yields become temperature-dependent due to phonon occupations, though in graphene this dependence is weak since phonon energy scales are dominated by zero-point motion. (iii) Optical phonons dephase interband coherences at a rate equivalent to T2~5.7 fs, substantially faster than e-e scattering, suggesting thermal phonons dominate electronic decoherence in strong fields. (iv) Phonons smoothen HHG ellipticity-dependent curves, yielding better agreement with experiments. Remarkably, all effects are timescale-independent, arising in the static picture of electron-phonon interactions, making results transferable to attosecond phenomena. Our results shed light on the dephasing time problem in HHG and the role of phonons on attosecond timescales, with implications for other systems and processes such as Floquet gaps and photocurrents in graphene.
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